Calculating thermodynamic properties on a pure component or on a mixture using Simulis Thermodynamics from ProSim

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Case 4: Calculating thermodynamic properties on a
pure component or on a mixture
Getting started with
Simulis® Thermodynamics

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Thermodynamic properties and phase equilibrium calculations can be easily ran from
Simulis Thermodynamics specific interfaces. The user can also edit tables and charts and
export them in other documents
This document presents in details the different steps to follow in order to achieve these
types of calculation.
The following steps are described in this document
Step 1: Select the components
Step 2: Calculate properties on a pure component
Step 3: Calculate properties on a mixture
Step 4: Calculate a phase equilibrium
The example uses a mixture of Benzene, Toluene and o-Xylene.
Before studying this chapter, it is recommended to consult “Getting Started with Simulis Thermodynamic:
Use Case 1” that explains the process to follow to select a component and to define a thermodynamic
system.
Introduction

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
1. Create the “Calculator” in
your Excel spreadsheet
2. Select the following component
- Benzene (CAS 71-43-2)
- Toluene (CAS 108-88-3)
- o-Xylene (CAS 95-47-6)
Refer to “Getting Started with
Simulis Thermodynamic –
Use case 1” for details on
these operations.
Step 1: Select the components

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Double click on the component you want
to analyze. Here, we chose the o-Xylene
The component description
window opens. It presents all the
properties that are available in
the database.
You can expand the different
categories in order to view the
details of the properties
Step 2: Calculate properties on a pure
component

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Expand the folder “Temperature Dependent Properties”. When you select one
of the property, the standard chart appears on the right side of the window.
Parameters of the property are
defined in this part of the window.
You can also change the units, the
number of steps etc… After each
change, click on “Refresh” to
obtain the new values and charts.
The property can be visualized in
graphical or in value table format.
The formulation is also available.
Step 2: Calculate properties on a pure
component

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
1- For the mixture
used in this example,
we select the SRK-
MHV2-UNIFAC
thermodynamic
profile, in the pull-
down menu.
2- Click on
“Calculate” to open
the calculation
service window.
In order to calculate thermodynamic properties on the mixture, we need to
complete the thermodynamic system. To come back to the calculator definition
from the previous window, click on “Cancel”.
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
2- Select a property in the liste.
For example “Dynamic
viscosity”
1- This window allows you to choose
the type of calculation you will run
(properties or equilibrium).
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
1- Key in the condition of the
calculation:
 Pressure: 1 atm
 Temperature: from 20°C to 80°C
with steps of 1°C
 Mixture composition (0.5% mol
in benzène, 0.1% mol in
toluène, “auto” for o-Xylène)
2- Click on “Calculate”
3- Switch to the “Results” tab
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
The values of dynamic liquid
viscosity of the mixture, within
the defined range (from 20°C to
80°C) are shown in this column.
Click on the “Chart” tab to
define the parameters of the
chart
You can copy the results
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Follow the instructions to generate your chart.
1- Specify the title of your chart
3-Define the Y axis (here the
dynamic liquid viscosity)
2- Define the X axis (here
the temperature)
You can trace several curves
on the same chart. Simply
check the different properties
you wish to analyze.
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
The graph can be copied and
pasted in another document
Step 3: Calculate properties on a
mixture

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
2- Select “Equilibria
calculations”
1- In order to run equilibrium calculation on the
mixture, come back to the calculation services
window by closing the other windows.
3- The window shows the
list of properties you can
calculate.
Choose the one you want to
calculate, here it is the
“Flash at given temperature
and pressure”
Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
2- Click on “Calculate”
3- Switch to the “Results” tab
1- Key in the condition of the
calculation:
 Pressure: 1 atm
 Temperature: from 115°C to
130°C with steps of 1°C
 Mixture composition (0.1%
mol benzène, 0.5% mol
toluène, “auto” for o-Xylène)
Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Results are shown in
table format
You can copy the results.
Several option for tracing charts
are available. To define the
parameters of the graph, click
on the “plot the points’.
Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
Follow the Wizard instructions
1- Define the parameters of your graph
by selecting Temperature as X axis and
vapor ratio as Y axis.
2- Click on ‘Next’ then
“Plot”
Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
The curve appears in a new window
The graph can be copied and
pasted in another document or
printed.
Step 4: Calculate a phase equilibrium

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Getting started with Simulis Thermodynamics: Case 4: Calculating properties on a pure component or on a mixture
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